GENERAL INFO

Title: 000104707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -981.760153533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8455 -0.1757 0.4479 6.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1453 -131.6792 -154.3284 2.0819 -4.2659 3.9603

JOB |

Energies

Energy Value Units
SCF Done: -981.760169778 Eh
Zero-point correction 0.395146 Eh
Thermal correction to Energy 0.418207 Eh
Thermal correction to Enthalpy 0.419151 Eh
Thermal correction to Gibbs Free Energy 0.338637 Eh
Sum of electronic and zero-point Energies -981.365023 Eh
Sum of electronic and thermal Energies -981.341963 Eh
Sum of electronic and thermal Enthalpies -981.341019 Eh
Sum of electronic and thermal Free Energies -981.421533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8419 0.2086 -0.4853 6.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0035 -132.2594 -153.7901 -2.3930 4.5247 5.3485

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